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BAY1238097 10mg

CAT: 0628-A16881-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A16881-10Size:10 mg
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CAS Number
1564268-08-1

Chemical Information

Bay-1238097

BET Inhibitor BAY1238097 is an inhibitor of the Bromodomain (BRD) and Extra-Terminal domain (BET) family of proteins, with potential antineoplastic activity. Upon administration, the BET inhibitor BAY1238097 binds to the acetylated lysine recognition motifs on the BRD of BET proteins, thereby preventing the interaction between BET proteins and histones. This disrupts chromatin remodeling and prevents the expression of certain growth-promoting genes. This leads to an inhibition of tumor cell growth. BET proteins (BRD2, BRD3, BRD4 and BRDT) are transcriptional regulators that bind to acetylated lysines on the tails of histones H3 and H4, and regulate chromatin structure and function; they play an important role in the modulation of gene expression during development and cellular growth.

CAS Number1564268-08-1
PubChem CID118237331
IUPAC Name(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpiperazin-1-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
Molecular FormulaC25H33N5O3
Molecular Weight451.6
XLogP2.4
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity688
SMILES
C[C@H]1CC2=CC(=C(C=C2C(=NN1C(=O)NC)C3=CC=C(C=C3)N4CCN(CC4)C)OC)OC
InChI
InChI=1S/C25H33N5O3/c1-17-14-19-15-22(32-4)23(33-5)16-21(19)24(27-30(17)25(31)26-2)18-6-8-20(9-7-18)29-12-10-28(3)11-13-29/h6-9,15-17H,10-14H2,1-5H3,(H,26,31)/t17-/m0/s1
InChIKey
CJIPEACKIJJYED-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of Bay-1238097
CAS: 1564268-08-1
CID: 118237331
Formula: C25H33N5O3
MW: 451.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.6
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass451.25833993
Monoisotopic Mass451.25833993
Topological Polar Surface Area69.6 Ų
Heavy Atom Count33
Formal Charge0
Complexity688
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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